(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}pentanamide

• ChemBase ID: 208487
• Molecular Formular: C28H29F3N4O3
• Molecular Mass: 526.5500696
• Monoisotopic Mass: 526.21917547
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C28H29F3N4O3/c1-16(2)13-22(24(36)32-15-17-7-6-8-18(14-17)28(29,30)31)35-25(37)27(3)23-20(11-12-34(27)26(35)38)19-9-4-5-10-21(19)33-23/h4-10,14,16,22,33H,11-13,15H2,1-3H3,(H,32,36)/t22-,27-/m0/s1
• InChIKey: AMQZAXAQQUMRDQ-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}pentanamide

Database IDs

• PubChem SID: 164264397
• PubChem CID: 16402272

CALCULATED PROPERTIES

• Acid pKa: 13.863585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.744891
• LogD (pH = 7.4): 4.744891
• Log P: 4.744891
• Molar Refractivity: 135.7416 cm^3
• Polarizability: 52.21039 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds